CID 46851023

D-glucoside, 6-deoxy

Structural Information

Molecular Formula
C39H63NO9
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N(CC(=O)O[C@H]2CC[C@@]3(C4CCC5C6[C@@H](CC[C@@]6(CC[C@]5([C@@]4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC)O)O)O
InChI
InChI=1S/C39H63NO9/c1-21(2)23-12-17-39(34(45)46)19-18-37(7)24(29(23)39)10-11-26-36(6)15-14-27(35(4,5)25(36)13-16-38(26,37)8)49-28(41)20-40(47-9)33-32(44)31(43)30(42)22(3)48-33/h22-27,29-33,42-44H,1,10-20H2,2-9H3,(H,45,46)/t22-,23+,24?,25?,26?,27+,29?,30-,31+,32-,33-,36+,37-,38-,39+/m1/s1
InChIKey
JXUZILUNMVXMRD-UENZAMTLSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[methoxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

174
Patents

689.45026 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.45754 254.0
[M+Na]+ 712.43948 252.4
[M-H]- 688.44298 254.0
[M+NH4]+ 707.48408 263.7
[M+K]+ 728.41342 252.8
[M+H-H2O]+ 672.44752 249.6
[M+HCOO]- 734.44846 242.3
[M+CH3COO]- 748.46411 281.7
[M+Na-2H]- 710.42493 288.2
[M]+ 689.44971 277.3
[M]- 689.45081 277.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe